1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea

C25H21N3OS — CID 56693861

IUPAC1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccc(OCc2cccc3ccccc23)cc1)Nc1ccccc1
InChIInChI=1S/C25H21N3OS/c30-25(27-22-10-2-1-3-11-22)28-26-17-19-13-15-23(16-14-19)29-18-21-9-6-8-20-7-4-5-12-24(20)21/h1-17H,18H2,(H2,27,28,30)/b26-17+
InChIKeyYUFMXUJGJGVJCK-YZSQISJMSA-N
MW411.53 g/mol
LogP5.74
Rot. Bonds6

About 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 56693861) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
PubChem CID56693861
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccc(OCc2cccc3ccccc23)cc1)Nc1ccccc1
InChIInChI=1S/C25H21N3OS/c30-25(27-22-10-2-1-3-11-22)28-26-17-19-13-15-23(16-14-19)29-18-21-9-6-8-20-7-4-5-12-24(20)21/h1-17H,18H2,(H2,27,28,30)/b26-17+
InChIKeyYUFMXUJGJGVJCK-YZSQISJMSA-N
XLogP5.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea
CID 5471837
1-(2-methylphenyl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 3303187
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
(2S)-2-hydroxy-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 126153771
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3680304
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 6903251
N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
CID 6880296
4-bromo-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 91972520
2-fluoro-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 4534177
N-butyl-N'-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]oxamide
CID 8931002
N-(2-methoxyethyl)-N'-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]oxamide
CID 8930984

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea (CID 56693861) is 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea is S=C(N/N=C/c1ccc(OCc2cccc3ccccc23)cc1)Nc1ccccc1.
What is the InChIKey of 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is YUFMXUJGJGVJCK-YZSQISJMSA-N. The full InChI is InChI=1S/C25H21N3OS/c30-25(27-22-10-2-1-3-11-22)28-26-17-19-13-15-23(16-14-19)29-18-21-9-6-8-20-7-4-5-12-24(20)21/h1-17H,18H2,(H2,27,28,30)/b26-17+.
What are the key properties of 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 411.53 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 56693861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).